1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea

C26H26N4O4S2 — CID 42915303

About 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea

1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea (PubChem CID 42915303) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea.

Molecular Properties

• Compound Name: 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
• PubChem CID: 42915303
• Molecular Formula: C26H26N4O4S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
• SMILES: O=S(=O)(c1ccc(NC(=S)N/N=C2\CC(c3ccccc3)Oc3ccccc32)cc1)N1CCOCC1
• InChI: InChI=1S/C26H26N4O4S2/c31-36(32,30-14-16-33-17-15-30)21-12-10-20(11-13-21)27-26(35)29-28-23-18-25(19-6-2-1-3-7-19)34-24-9-5-4-8-22(23)24/h1-13,25H,14-18H2,(H2,27,29,35)/b28-23+
• InChIKey: DEDSNFHSSMTZBM-WEMUOSSPSA-N
• XLogP: 3.92
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?

The IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea (CID 42915303) is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea.

What is the SMILES notation for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?

The canonical SMILES for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C2\CC(c3ccccc3)Oc3ccccc32)cc1)N1CCOCC1.

What is the InChIKey of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?

The InChIKey is DEDSNFHSSMTZBM-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c31-36(32,30-14-16-33-17-15-30)21-12-10-20(11-13-21)27-26(35)29-28-23-18-25(19-6-2-1-3-7-19)34-24-9-5-4-8-22(23)24/h1-13,25H,14-18H2,(H2,27,29,35)/b28-23+.

What are the key properties of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?

1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea has a molecular weight of 522.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 42915303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).